Overview: MoTe₂

Structure info
Layer group	p-3m1
Layer group number	72
Structure origin	original03-18

Stability
Energy above convex hull [eV/atom]	0.171
Heat of formation [eV/atom]	-0.130
Dynamically stable	No

Basic properties
Magnetic	No
Band gap (PBE) [eV]	0.000

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	3.493	-0.000	0.000	Yes
2	-1.747	3.025	0.000	Yes
3	0.000	0.000	18.729	No

Lengths [Å]	3.493	3.493	18.729
Angles [°]	90.000	90.000	120.000

Crystal structure

Symmetries
2D Bravais type	Hexagonal (hp)
Layer group number	72
Layer group	p-3m1
Space group number (bulk in AA-stacking)	164
Space group (bulk in AA-stacking)	P-3m1
Point group	-3m
Inversion symmetry	Yes

Structure data
Formula	MoTe2
Stoichiometry	AB2
Number of atoms	3
Unit cell area [Å2]	10.569
Thickness [Å]	3.722

Stability

Convex hull

MoTe2 (1MoTe2-2)
Heat of formation [eV/atom]	-0.13
Energy above convex hull [eV/atom]	0.17

Monolayers from C2DB
MoTe2 (1MoTe2-1)	-0.30 eV/atom
Mo2Te4 (2MoTe2-1)	-0.29 eV/atom
MoTe2, (1MoTe2-2)	-0.13 eV/atom
Mo7Te12 (1Mo7Te12-1)	-0.11 eV/atom
Mo2Te6 (2MoTe3-1)	-0.05 eV/atom
Mo2Te2 (2MoTe-1)	-0.03 eV/atom
Mo2Te2 (2MoTe-2)	0.07 eV/atom
Mo2Te2 (2MoTe-3)	0.09 eV/atom
Mo2Te2 (2MoTe-4)	0.09 eV/atom
Te2 (2Te-1)	0.16 eV/atom
Te2 (2Te-2)	0.29 eV/atom
MoTe2 (1MoTe2-3)	0.34 eV/atom
Mo2Te2 (2MoTe-5)	0.41 eV/atom
Mo2Te4 (2MoTe2-2)	0.52 eV/atom

Bulk crystals from OQMD123
Mo2Te4	-0.30 eV/atom
Mo6Te8	-0.29 eV/atom
Mo	0.00 eV/atom
Te3	0.00 eV/atom

Phonons

Minimum eigenvalue of Hessian [eV/Ų]

-13.23

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	87.42	-1.37	0.03
yy	-1.08	86.38	0.03
xy	0.00	0.00	87.61

Stiffness tensor eigenvalues
Eigenvalue 0	85.58 N/m
Eigenvalue 1	87.61 N/m
Eigenvalue 2	88.22 N/m

Electronic bands

Band structure and DOS

Key values [eV]
Band gap (PBE)	0.000
Direct band gap (PBE)	0.000
Fermi level wrt. vacuum (PBE)	-4.202

Fermi surface

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Mo	0.60
1	Te	-0.30
2	Te	-0.30

Optical properties

Optical polarizability

Properties
Interband polarizability (x) [Å]	101.285
Interband polarizability (y) [Å]	101.285
Interband polarizability (z) [Å]	0.483
Plasma frequency (x) [eV Å0.5]	2.596
Plasma frequency (y) [eV Å0.5]	2.596

Miscellaneous

Miscellaneous details
Unique ID	1MoTe2-2
Number of atoms	3
Number of species	2
Formula	MoTe2
Reduced formula	MoTe2
Stoichiometry	AB2
Unit cell area [Å2]	10.569
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB2/MoTe2/MoTe2-03aa23bfac74
Old uid	MoTe2-03aa23bfac74
Space group (bulk in AA-stacking)	P-3m1
Space group number (bulk in AA-stacking)	164
Point group	-3m
Inversion symmetry	Yes
Layer group number	72
Layer group	p-3m1
2D Bravais type	Hexagonal (hp)
Thickness [Å]	3.722
Structure origin	original03-18
Band gap (PBE) [eV]	0.000

Miscellaneous details
Direct band gap (PBE) [eV]	0.000
gap_dir_nosoc	0.000
Vacuum level [eV]	4.876
Fermi level wrt. vacuum (PBE) [eV]	-4.202
minhessianeig	-13.234
Dynamically stable	No
Interband polarizability (x) [Å]	101.285
Interband polarizability (y) [Å]	101.285
Interband polarizability (z) [Å]	0.483
Plasma frequency (x) [eV Å0.5]	2.596
Plasma frequency (y) [eV Å0.5]	2.596
Energy [eV]	-18.001
Magnetic	No
Spin axis	z
Magnetic anisotropy energy, xz [meV/unit cell]	0.000
Magnetic anisotropy energy, yz [meV/unit cell]	0.000
Energy above convex hull [eV/atom]	0.171
Heat of formation [eV/atom]	-0.130